N-[(3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 370341
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C)CC(C)C
• InChI: InChI=1S/C18H32N4O3S/c1-7-22-17(9-14(19-22)8-12(2)3)18(23)21-10-15(13(4)5)16(11-21)20-26(6,24)25/h9,12-13,15-16,20H,7-8,10-11H2,1-6H3/t15-,16+/m0/s1
• InChIKey: RVLNVYKQLHVHKM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-isopropylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.215332
• LogD (pH = 7.4): 1.2150298
• Log P: 1.215416
• 摩尔折射率: 113.9545 cm^3
• 极化性: 40.221783 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.76
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6